(2E)-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-3-(1H-imidazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide

• ChemBase编号: 389199
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)/C=C/c2nc[nH]c2)CC2OCCC2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2)/C=C/c1c[nH]cn1
• InChI: InChI=1S/C26H34N4O2/c31-26(8-7-23-16-27-19-28-23)30(18-25-6-3-13-32-25)17-20-9-11-29(12-10-20)24-14-21-4-1-2-5-22(21)15-24/h1-2,4-5,7-8,16,19-20,24-25H,3,6,9-15,17-18H2,(H,27,28)/b8-7+
• InChIKey: RQGPVUASTCRZHM-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-3-(1H-imidazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-3-(1H-imidazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
• 别名: (2E)-N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-3-(1H-imidazol-4-yl)-N-(tetrahydro-2-furanylmethyl)acrylamide

理论计算性质

JChem

• Acid pKa: 13.645738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0469869
• LogD (pH = 7.4): 0.76611274
• Log P: 2.9104726
• 摩尔折射率: 128.0544 cm^3
• 极化性: 48.96446 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -5.13
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7